2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C19H17N3O3 — CID 163699896

IUPAC2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1OC(c2ccc(Cn3ncc4ccccc43)cc2)=NC1C(=O)O
InChIInChI=1S/C19H17N3O3/c1-12-17(19(23)24)21-18(25-12)14-8-6-13(7-9-14)11-22-16-5-3-2-4-15(16)10-20-22/h2-10,12,17H,11H2,1H3,(H,23,24)
InChIKeyKABZMUNTZPTPRU-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 163699896) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID163699896
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1OC(c2ccc(Cn3ncc4ccccc43)cc2)=NC1C(=O)O
InChIInChI=1S/C19H17N3O3/c1-12-17(19(23)24)21-18(25-12)14-8-6-13(7-9-14)11-22-16-5-3-2-4-15(16)10-20-22/h2-10,12,17H,11H2,1H3,(H,23,24)
InChIKeyKABZMUNTZPTPRU-UHFFFAOYSA-N
XLogP2.70
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 163699896) is 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is CC1OC(c2ccc(Cn3ncc4ccccc43)cc2)=NC1C(=O)O.
What is the InChIKey of 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is KABZMUNTZPTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-17(19(23)24)21-18(25-12)14-8-6-13(7-9-14)11-22-16-5-3-2-4-15(16)10-20-22/h2-10,12,17H,11H2,1H3,(H,23,24).
What are the key properties of 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(indazol-1-ylmethyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 163699896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).